N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide

C23H27Cl2N7O2 — CID 166626547

IUPACN-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)CN2CCNCC2)CC4)n1
InChIInChI=1S/C23H27Cl2N7O2/c1-30-6-2-18(29-30)14-10-16(24)22(25)23-21(14)15-12-32(7-3-17(15)28-23)20(34)11-27-19(33)13-31-8-4-26-5-9-31/h2,6,10,26,28H,3-5,7-9,11-13H2,1H3,(H,27,33)
InChIKeyQXFOCCUYTVSGEO-UHFFFAOYSA-N
MW504.42 g/mol
LogP1.78
Rot. Bonds5

About N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide

N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide (PubChem CID 166626547) has the molecular formula C23H27Cl2N7O2 and a molecular weight of 504.42 g/mol. Its IUPAC name is N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
PubChem CID166626547
Molecular FormulaC23H27Cl2N7O2
Molecular Weight504.42 g/mol
Exact Mass503.16
IUPAC NameN-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)CN2CCNCC2)CC4)n1
InChIInChI=1S/C23H27Cl2N7O2/c1-30-6-2-18(29-30)14-10-16(24)22(25)23-21(14)15-12-32(7-3-17(15)28-23)20(34)11-27-19(33)13-31-8-4-26-5-9-31/h2,6,10,26,28H,3-5,7-9,11-13H2,1H3,(H,27,33)
InChIKeyQXFOCCUYTVSGEO-UHFFFAOYSA-N
XLogP1.78
TPSA98.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide with MolForge

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
8-[3-Chloro-5-(1-methylindazol-4-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 162649003
8-[3-Chloro-5-(2-methylindazol-4-yl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 162677472
US20230391786, Example 276
CID 170426803
US20230391786, Example 256
CID 170426856
US20230391786, Example 275
CID 170427041
US20230391786, Example 263
CID 170427235
2-Amino-1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 166627122
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide
CID 166627819
1-[6,7-Dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
CID 166631177

Frequently Asked Questions

What is the IUPAC name of N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide?
The IUPAC name of N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide (CID 166626547) is N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide?
The canonical SMILES for N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide is Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)CN2CCNCC2)CC4)n1.
What is the InChIKey of N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide?
The InChIKey is QXFOCCUYTVSGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N7O2/c1-30-6-2-18(29-30)14-10-16(24)22(25)23-21(14)15-12-32(7-3-17(15)28-23)20(34)11-27-19(33)13-31-8-4-26-5-9-31/h2,6,10,26,28H,3-5,7-9,11-13H2,1H3,(H,27,33).
What are the key properties of N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide?
N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide has a molecular weight of 504.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 166626547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).